Crystallography Open Database

Information card for entry 7214131

Preview

Coordinates	7214131.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3-bis[4-(N,N-di-n-hexylamino)-2,6-dihydroxyphenyl]-squaraine
Formula	C40 H60 N2 O6
Calculated formula	C40 H60 N2 O6
SMILES	C1([O-])=C(C(=O)C1=C1C(=CC(C=C1O)=[N+](CCCCCC)CCCCCC)O)c1c(cc(cc1O)N(CCCCCC)CCCCCC)O
Title of publication	Structure-property relationship of anilino-squaraines in organic solar cells.
Authors of publication	Brück, S; Krause, C.; Turrisi, R.; Beverina, L.; Wilken, S.; Saak, W.; Lützen, A; Borchert, H.; Schiek, M.; Parisi, J.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2014
Journal volume	16
Journal issue	3
Pages of publication	1067 - 1077
a	5.097 ± 0.002 Å
b	10.746 ± 0.005 Å
c	16.604 ± 0.007 Å
α	96.374 ± 0.01°
β	94.825 ± 0.011°
γ	97.872 ± 0.011°
Cell volume	890.7 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.12
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1387
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180472 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/41.	7214131.cif
105765	2014-03-12	cif/ Adding structures of 7214131 via cif-deposit CGI script.	7214131.cif